![? V. Sulfur-doping effects on Si
? VI. Conclusion:
1. Unfolding band-structures allow an intuitive visualization of
each bands coupling to the external symmetry breakers (eg.
lattice distortion, defects, etc.)
2. Hyperdoped-sulfur-induced metallic silicon (Black-silicon)
attributed to highly dispersive defect band that merges with
the conduction bands can be understood in terms of our
unfolding band-structures calculation.
? VII. Reference:
[1] Wei Ku (), Tom Berlijn,and Chi-Cheng Lee () Phys. Rev. Lett.
104, 216401 (2010)
[2] P. B. Allen, T. Berlijn,D. A. Casavant, and J. M. Soler Phys. Rev. B 87,
085322 (2013)
[3] Nicola Marzari and David Vanderbilt Phys. Rev. B 56, 12847C12865
(1997)
Unfolded First-Principles Bandstructure Calculations of Sulfur Hyperdoped Silicon
Pure Si 6.25 % S-doped Si 1.85 % S-doped Si
C Ge
Shift 0.2A along (1,1,1)
Dian-Wei Lin, Ling-Yan Chen and Hung-Chung Hsueh
Department of Physics, Tamkang University, Tamsui, New Taipei City 25137
. bulk
. bulk . bulk
-1.5 -1.0 -0.5 0 0.5 1.0 1.5
Si
Si(near S)
s of Si(near S)
p of Si(near S)
S
s of S
p of S
X4
6.25 % S-doped Si
-15 -10 -5 0 5
X4
. bulk
0
0
Si
Si(near S)
s of Si(near S)
p of Si(near S)
S
s of S
p of S
1.85 % S-doped Si
-15 -10 -5 0 5
-1.5 -1.0 -0.5 0 0.5 1.0 1.5
X4
. bulk
0
0
Si
S
s of S p of S Si(near S)
s of S p of S Si(near S)](https://image.slidesharecdn.com/posterv3-160608082839/85/Posterv3-3-1-320.jpg)
Posterv3.3
- 1. ? V. Sulfur-doping effects on Si ? VI. Conclusion: 1. Unfolding band-structures allow an intuitive visualization of each bands coupling to the external symmetry breakers (eg. lattice distortion, defects, etc.) 2. Hyperdoped-sulfur-induced metallic silicon (Black-silicon) attributed to highly dispersive defect band that merges with the conduction bands can be understood in terms of our unfolding band-structures calculation. ? VII. Reference: [1] Wei Ku (), Tom Berlijn,and Chi-Cheng Lee () Phys. Rev. Lett. 104, 216401 (2010) [2] P. B. Allen, T. Berlijn,D. A. Casavant, and J. M. Soler Phys. Rev. B 87, 085322 (2013) [3] Nicola Marzari and David Vanderbilt Phys. Rev. B 56, 12847C12865 (1997) Unfolded First-Principles Bandstructure Calculations of Sulfur Hyperdoped Silicon Pure Si 6.25 % S-doped Si 1.85 % S-doped Si C Ge Shift 0.2A along (1,1,1) Dian-Wei Lin, Ling-Yan Chen and Hung-Chung Hsueh Department of Physics, Tamkang University, Tamsui, New Taipei City 25137 . bulk . bulk . bulk -1.5 -1.0 -0.5 0 0.5 1.0 1.5 Si Si(near S) s of Si(near S) p of Si(near S) S s of S p of S X4 6.25 % S-doped Si -15 -10 -5 0 5 X4 . bulk 0 0 Si Si(near S) s of Si(near S) p of Si(near S) S s of S p of S 1.85 % S-doped Si -15 -10 -5 0 5 -1.5 -1.0 -0.5 0 0.5 1.0 1.5 X4 . bulk 0 0 Si S s of S p of S Si(near S) s of S p of S Si(near S)